The quantitative relationships of the partition coefficients calculated in the series of n-r-amine functional derivatives
Keywords:partition coefficient, calculation methods, correlation, N-R-amine derivatives
AbstractUsing on-line services and the ChemBioOffice2014 software package the values of the partition coefficients of some N-R-amine derivatives have been calculated. To identify the quantitative relationships and select the optimal algorithm of calculations the correlation and regression analysis of the values obtained has been conducted. Statistically significant values of correlation for the partition coefficients calculated have been determined. It has been shown that it is advisable to use the value AlogPs for further application.
Андреева Е. П., Раевский О.А. // Хим. фарм. журнал. - 2009. - Т. 43, №5. - С. 28 - 32.
Гублер Е.В., Генкин А.А. Применение непараметрических критериев статистики в медико-биологических исследованиях. Л.: Медицина, 1973. – 141 с.
Раевский О. А. // Рос. хим. журн. - 2006. - № 2. - С.97-107.
Халафян А.А. Статистический анализ данных. STATISTICA 6. 3-е изд. Учебник. М.: Бином-Пресс, 2007. – 512 с.
ADMET and physchem predictions and related tools. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://www.vls3d.com/links/ chemoinformatics/admet/admet-and-physchem-predictions-and-related-tools/ – Title from the screen.
AlogPs 2.1. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://184.108.40.206/lab/alogps/ – Title from the screen.
ChemOffice Professional [Electronic resource] (viewed on January 05, 2016). – Mode of access: https://www.cambridgesoft.com/Ensemble_for_Chemistry/ ChemOffice/ChemOfficeProfessional/ – Title from the screen.
ClogP 4.0. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://www.biobyte.com/bb/prod/clogp40.html/ – Title from the screen.
Edwards M.P., Price D.A. // Annual Reports in Medicinal Chemistry. – 2010. - №45. – Р. 381-391. doi:10.1016/S0065-7743(10)45023-X. ISBN 978-0-12-380902-5.
Fujita Т.//QSAR. – 1997. – Vol. 16. – P. 107-112.
Gertz М., Kilford P.J., Houston J.B.// Metabolism аnd Disposition. - 2008. - Vol. 36, №3. - Р.535–542.
Hansch C., Leo A., Hoekman D.H. Exploring QSAR: Hydrophobic, Electronic and Steric Constants, American Chemical Society, Washington DC, 1995
Leeson P.D., Springthorpe B. // Nat. Rev. Drug Discov. – 2007. - №6. – Р.881–890. doi:10.1038/nrd2445. PMID 17971784.
Lipinski C.A., Lombardo F., Dominy В. W. et al. // Adv. Drug. Del. Rev. - 1997. - №23. - P. 3-25.
Mannhold R., Poda G., Ostermann C. //Journal of Pharmaceutical Sciences. – 2009. - Vol. 98, №3. – Р.861 -893.
Mannhold R., Rekker R.F.// Perspectives in Drug Discovery and Design. – 2000. - Vol.18, Issue 1. - Р.1-18.
miLogP2.2, Molinspiration property calculation service FAQ. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://www.molinspiration.com/services/logp.html/ – Title from the screen.
Odović J., Trbojević-Stanković J.// Hem. ind. – 2009. - №63. – Р.33–37.
Pyka А., Babuska M., Zachariasz М. // Acta Poloniae Pharmaceutica - Drug Research. – 2006. - Vol. 63, №3. – Р.159-167.
Rivere Р.// Courrier des statistique. – Paris: INSEE. – 1999. – №90. – P. 47-58.
Statistica. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://www.statsoft.com/Products/STATISTICA-Features/ – Title from the screen.
Thompson S.J., Hattotuwagama C.K., Holliday J.D.et all // Bioinformation – 2006. - №1. – Р.237-241.
Ulmeanu S.M., Jensen H., Bouchard G. // Pharm. Res. – 2003. - №20. – Р.1317–1322.
VCCLAB, Virtual Computational Chemistry Laboratory. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://www.vcclab.org, 2005/ – Title from the screen.
xlogP3. [Electronic resource] (viewed on January 05, 2016). – Mode of access: http://www.sioc-ccbg.ac.cn/?p=42&software=xlogp3/ – Title from the screen.
Copyright (c) 2016 National University of Pharmacy
This work is licensed under a Creative Commons Attribution 4.0 International License.Authors who publish with this journal agree to the following terms:
- Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution License that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).